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MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS

The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivirals against SARS-CoV-2 and that these findings should be followed by further preclinical and clinical trials to determine the safety, usefulness and feasibility of the compounds.

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Publication Date
Wed Apr 15 2020
Journal Name
Journal Of The Faculty Of Medicine Baghdad
SARS-CoV-2(COVID-19)

Coronaviruses are a large family of viruses which may cause illness in animals or humans.  In humans, seven strains of coronaviruses were recognized to cause respiratory infections ranging from the common cold associated with HKU1, NL63, OC43 and 229E viruses to more severe diseases such as Severe Acute Respiratory Syndrome (SARS) during 2002, Middle East Respiratory Syndrome (MERS) during 2012, and the COVID-19 that started during December 2019 in Wuhan, China.

This is a review for the current pandemic

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Publication Date
Tue Jun 15 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Natural Products as A Promising Therapy for SARS COV-2; An Overview

Recently emerging pandemic SARS CoV-2 conquered our world since December 2019. Continuous efforts have been done to find out effective immunization and precise treatment stetratigies A way from therapeutic options that were tried in SARS CoV-2, an increased attention is directed to predict natural products and mainly phytochemicals as collaborative measures for this crisis. In this review, most of the mentioned compounds specially flavonoids (biacalin, hesperidin, quercetin, luteolin,, and phenolic (resveratrol, curcumin, and theaflavin) exert their effect through interfering with the action of one or more of this proteins (spike protein, papain like protease, 3 chymotrypsin like cysteine protease, and RNA dependent RNA 

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Publication Date
Sun Apr 30 2023
Journal Name
Al-kindy College Medical Journal
SARS-CoV-2 and other Coronaviruses: A matter of variations

Since the appearance of COVID-19 disease as an epidemic and pandemic disease, many studies are performed to uncover the genetic nature of the newly discovered coronavirus with unique clinical features. The last three human coronavirus outbreaks, SARS-CoV, MERS-CoV and SARS-CoV-2 are caused by Beta-Coronaviruses. Horizontal genetic materials transfer was proven from one coronavirus to the other coronavirus of non-human origin like infectious bronchitis virus (IBV) of avian. Horizontal genetic materials transfer was also from non-corona viruses like astroviruses and equine rhinovirus (ERV-2) or from coronavirus-unrelated viruses, like influenza virus type C. However, SARS-CoV-2 is identical to SARS-CoV and MERS-CoV. Interestingly, Wuhan ci

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Publication Date
Tue Oct 22 2019
Journal Name
Scientia Pharmaceutica
Design, Synthesis, and Docking Study of Acyl Thiourea Derivatives as Possible Histone Deacetylase Inhibitors with a Novel Zinc Binding Group

Histone deacetylase inhibitors with zinc binding groups often exhibit drawbacks like non-selectivity or toxic effects. Thus, there are continuous efforts to modify the currently available inhibitors or to discover new derivatives to overcome these problems. One approach is to synthesize new compounds with novel zinc binding groups. The present study describes the utilization of acyl thiourea functionality, known to possess the ability to complex with metals, to be a novel zinc binding group incorporated into the designed histone deacetylase inhibitors. N-adipoyl monoanilide thiourea (4) and N-pimeloyl monoanilide thiourea (5) have been synthesized and characterized successfully. They showed inhibition of growth of human colon adenoc

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Publication Date
Sun Feb 21 2021
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Surface Web Merits for SARS-CoV-2 Pandemic in Iraq

Background: Data on SARS-CoV-2 from developing countries is not entirely accurate, demanding incorporating digital epidemiology data on the pandemic.

Objectives: To reconcile non-Bayesian models and artificial intelligence connected with digital and classical (non-digital) epidemiological data on SARS-CoV-2 pandemic in Iraq.


Results:
Baghdad and Sulaymaniyah represented statistical outliers in connection with daily cases and recoveries, and daily deaths, respectively. Multivariate tests and neural networks detected a predictor effect of deaths, recoveries, and daily cases on web searches concerning two search terms, "كورونا" and "Coronavirus" (Pillai's Trace val

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Publication Date
Mon May 30 2022
Journal Name
The Journal Of Infection In Developing Countries
SARS-CoV-2 viral shedding and susceptibility: perspectives on gender and asymptomatic patients

Despite efforts to contain and manage the SARS-CoV-2 outbreak which was declared a public health emergency of international concern in January 2020 by the World Health Organization (WHO), the COVID-19 pandemic still remains a major global challenge. Patients who display the classical symptoms of the infection are easily identified, tested, isolated and monitored. However, many cases of infected asymptomatic patients have been documented. These patients are not easily identified even though many evidences suggest that they can spread the virus to others. How and why these COVID-19 asymptomatic presentations occur remain unclear. The many theories and views are conjectural, and supporting evidences are still needed. In this review, we

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Publication Date
Fri Feb 25 2022
Journal Name
Egyptian Journal Of Chemistry
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Publication Date
Wed Mar 16 2022
Journal Name
Journal Of Communicable Diseases
Immune Response among Different Types of SARS-CoV-2 Vaccines in Iraq

Introduction: COVID-19 vaccine have been indicated to successfully decrease the hazard for symptomatic severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection furthermore associated hospitalisations. Objective: To study the immune response among different types of SARS-CoV-2 vaccines. Methods: This study includes 100 vaccinated individuals (43 Sinopharm, 30 AstraZeneca and 27 Pfizer) with one or two doses from different health centres in Baghdad. During the period from April 2021 to the end of May 2021, SARS-CoV-2 IgG and SARS-CoV-2 IgM levels were detected using AFIAS-6 device depending on FIA (Fluorescence Immunoassay) technique. Results: 93% of the cases were positive for IgG levels, and negative in 7% case

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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Preparation, characterization, antioxidant activity of 1-(2-furoyl) thiourea derivatives and study the molecular docking of them as potent inhibitors of Urease enzyme

In this work, we synthesized thirteen compounds of 1-(2-furoyl)thiourea derivatives 1-13 by conversion of 2-furoyl chloride to 2-furoyl isothiocyanate by reacting it with potassium thiocyanate in dry acetone in a quite short reflux time then, in the same pot, different of (primary and secondary amines) were added individually to achieve thiourea derivatives. The products were characterized spectroscopically using (FT-IR, 1H NMR and 13C NMR) techniques. Some of them were evaluated as antioxidant agents using DPPH radical scavenging method, and all were examined theoretically as enzyme inhibitors against Bacillus pasteurii urease (pdb id: 4ubp) and  by studying  molecular docking using Autodock (4.2.6) software.

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Publication Date
Tue Mar 08 2022
Journal Name
Chemical Biology & Drug Design
SARS‐CoV‐2 and its variants of concern including Omicron: A never ending pandemic
Abstract<p>The ongoing COVID‐19 pandemic caused by SARS‐CoV‐2 is associated with high morbidity and mortality. This zoonotic virus has emerged in Wuhan of China in December 2019 from bats and pangolins probably and continuing the human‐to‐human transmission globally since last two years. As there is no efficient approved treatment, a number of vaccines were developed at an unprecedented speed to counter the pandemic. Moreover, vaccine hesitancy is observed that may be another possible reason for this never ending pandemic. In the meantime, several variants and mutations were identified and causing multiple waves globally. Now the safety and efficacy of these vaccines are debatable and recommended to d</p> ... Show More
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